Following the “amons" approach[1]}, a set of
molecules (Figure REF ) are included covering a range of
fragmentation reactant, products, stable intermediates and van der
Waals complexes in the dataset. To obtain a broad range of molecular
geometries, MD simulations were started from optimized geometries
which are propagated using Langevin dynamics at 1000 K with a time
step of 0.1 fs. Then, the data set is extended based on adaptive
sampling and normal mode sampling.[2]} The
final dataset used for training contains 105403 structures, which was
then split into training (84322), validation (10540) and test set
(10541). The TS barrier for syn-CH\(_3\) CHOO is 14.9
kcal/mol.
